7-(4-bromophenyl)-6-[(4-fluorophenyl)methyl]-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane

C20H19BrF4N2 — CID 71760015

IUPAC7-(4-bromophenyl)-6-[(4-fluorophenyl)methyl]-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane
SMILESFc1ccc(CN2C3CN(CC(F)(F)F)CC2C3c2ccc(Br)cc2)cc1
InChIInChI=1S/C20H19BrF4N2/c21-15-5-3-14(4-6-15)19-17-10-26(12-20(23,24)25)11-18(19)27(17)9-13-1-7-16(22)8-2-13/h1-8,17-19H,9-12H2
InChIKeyKNNOPIOACWENFD-UHFFFAOYSA-N
MW443.28 g/mol
LogP4.80
Rot. Bonds4

About 7-(4-bromophenyl)-6-[(4-fluorophenyl)methyl]-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane

7-(4-bromophenyl)-6-[(4-fluorophenyl)methyl]-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 71760015) has the molecular formula C20H19BrF4N2 and a molecular weight of 443.28 g/mol. Its IUPAC name is 7-(4-bromophenyl)-6-[(4-fluorophenyl)methyl]-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name7-(4-bromophenyl)-6-[(4-fluorophenyl)methyl]-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane
PubChem CID71760015
Molecular FormulaC20H19BrF4N2
Molecular Weight443.28 g/mol
Exact Mass442.07
IUPAC Name7-(4-bromophenyl)-6-[(4-fluorophenyl)methyl]-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane
SMILESFc1ccc(CN2C3CN(CC(F)(F)F)CC2C3c2ccc(Br)cc2)cc1
InChIInChI=1S/C20H19BrF4N2/c21-15-5-3-14(4-6-15)19-17-10-26(12-20(23,24)25)11-18(19)27(17)9-13-1-7-16(22)8-2-13/h1-8,17-19H,9-12H2
InChIKeyKNNOPIOACWENFD-UHFFFAOYSA-N
XLogP4.80
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.28
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-(4-bromophenyl)-6-[(4-fluorophenyl)methyl]-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 7-(4-bromophenyl)-6-[(4-fluorophenyl)methyl]-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane (CID 71760015) is 7-(4-bromophenyl)-6-[(4-fluorophenyl)methyl]-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 7-(4-bromophenyl)-6-[(4-fluorophenyl)methyl]-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 7-(4-bromophenyl)-6-[(4-fluorophenyl)methyl]-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane is Fc1ccc(CN2C3CN(CC(F)(F)F)CC2C3c2ccc(Br)cc2)cc1.
What is the InChIKey of 7-(4-bromophenyl)-6-[(4-fluorophenyl)methyl]-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is KNNOPIOACWENFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrF4N2/c21-15-5-3-14(4-6-15)19-17-10-26(12-20(23,24)25)11-18(19)27(17)9-13-1-7-16(22)8-2-13/h1-8,17-19H,9-12H2.
What are the key properties of 7-(4-bromophenyl)-6-[(4-fluorophenyl)methyl]-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane?
7-(4-bromophenyl)-6-[(4-fluorophenyl)methyl]-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 443.28 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-bromophenyl)-6-[(4-fluorophenyl)methyl]-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 71760015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).